Information card for entry 2014627

Structure parameters

• Common name: 4-bromoanilinium 5-sulfosalicylate monohydrate
• Chemical name: 4-bromoanilinium 3-carboxy-4-hydroxybenzenesulfonate monohydrate
• Formula: C13 H14 Br N O7 S
• Calculated formula: C13 H14 Br N O7 S
• SMILES: S(=O)(=O)([O-])c1ccc(O)c(c1)C(=O)O.Brc1ccc([NH3+])cc1.O
• Title of publication: Hydrogen bonding in 1:1 proton-transfer compounds of 5-sulfosalicylic acid with 4-<i>X</i>-substituted anilines (<i>X</i> = F, Cl or Br)
• Authors of publication: Graham Smith; Urs D. Wermuth; Jonathan M. White
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o105 - o109
• a: 12.781 ± 0.0019 Å
• b: 6.986 ± 0.001 Å
• c: 35.454 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3165.6 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No